N'-(3,5-dibromo-2-hydroxybenzylidene)-4-(p-tolylamino)butanehydrazide

ID: ALA4554066

Chembl Id: CHEMBL4554066

PubChem CID: 135478331

Max Phase: Preclinical

Molecular Formula: C18H19Br2N3O2

Molecular Weight: 469.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1

Standard InChI:  InChI=1S/C18H19Br2N3O2/c1-12-4-6-15(7-5-12)21-8-2-3-17(24)23-22-11-13-9-14(19)10-16(20)18(13)25/h4-7,9-11,21,25H,2-3,8H2,1H3,(H,23,24)/b22-11+

Standard InChI Key:  QUFJJRYXHHEURW-SSDVNMTOSA-N

Alternative Forms

1. Parent:

   

   ALA4554066

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.18

Molecular Weight (Monoisotopic): 466.9844

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 73.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.99

CX Basic pKa: 5.43

CX LogP: 4.39

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.32

Np Likeness Score: -1.48

References

1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(1):

• Scientific Literature